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3,4-Dimethylbenzyl Chloride
CAS: 102-46-5 | C9H11Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102-46-5
Molecular Formula:
C9H11Cl
Molecular Mass:
154.64 g/mol
Names and Synonyms:
3,4-Dimethylbenzyl Chloride
Benzene, 4-(chloromethyl)-1,2-dimethyl-
4-(Chloromethyl)-1,2-dimethylbenzene
3,4-Dimethylbenzyl chloride
1,2-Dimethyl-4-chloromethylbenzene
NSC 62669
4-(Chloromethyl)-o-xylene
1-(Chloromethyl)-3,4-dimethylbenzene
Identifiers:
SMILES:
Cc1ccc(CCl)cc1C
InChI:
InChI=1S/C9H11Cl/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,6H2,1-2H3
Key Properties
Boiling Point
116-117 °C @ Press: 24 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.64 g/mol | CAS Common Chemistry |
| 154.64000000000001 g/mol | RDKit | |
| 154.054928032 g/mol | RDKit | |
| Boiling Point | 116-117 °C @ Press: 24 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCC1=CC=C(C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Cl/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UBQRAAXAHIKWRI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Dimethylbenzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.0422400000000014 | RDKit |
| Molar Refractivity | 45.47300000000002 | RDKit |
